N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine

C13H16BrN3OS — CID 80620023

IUPACN-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1nnc(Oc2cccc(Br)c2)s1
InChIInChI=1S/C13H16BrN3OS/c1-9(2)7-15-8-12-16-17-13(19-12)18-11-5-3-4-10(14)6-11/h3-6,9,15H,7-8H2,1-2H3
InChIKeyZMWHRBMVPGSECP-UHFFFAOYSA-N
MW342.26 g/mol
LogP3.84
Rot. Bonds6

About N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine

N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine (PubChem CID 80620023) has the molecular formula C13H16BrN3OS and a molecular weight of 342.26 g/mol. Its IUPAC name is N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
PubChem CID80620023
Molecular FormulaC13H16BrN3OS
Molecular Weight342.26 g/mol
Exact Mass341.02
IUPAC NameN-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCc1nnc(Oc2cccc(Br)c2)s1
InChIInChI=1S/C13H16BrN3OS/c1-9(2)7-15-8-12-16-17-13(19-12)18-11-5-3-4-10(14)6-11/h3-6,9,15H,7-8H2,1-2H3
InChIKeyZMWHRBMVPGSECP-UHFFFAOYSA-N
XLogP3.84
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80620198
N-[[5-(3-ethylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 80623632
N-[[5-(3-fluoro-4-methylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine
CID 107170637
N-[[5-bromo-2-(3-bromophenoxy)-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 63487635
N-[[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80619929
N-[[5-(3-methoxyphenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-2-amine
CID 80623316
N-[[3-(3-bromophenoxy)-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 105075392
1-[5-(3-fluorophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80620026
N-[[5-(3-iodophenoxy)-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80620568
N-[[5-(3-tert-butylphenoxy)-1,3,4-thiadiazol-2-yl]methyl]ethanamine
CID 80620300
2-methyl-N-[[5-[2-[(E)-prop-1-enyl]phenoxy]-1,3,4-thiadiazol-2-yl]methyl]propan-1-amine
CID 80619506
N-[[2-(3-bromophenoxy)-5-chloro-4-pyridinyl]methyl]-2-methylpropan-1-amine
CID 114928291

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine (CID 80620023) is N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine is CC(C)CNCc1nnc(Oc2cccc(Br)c2)s1.
What is the InChIKey of N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
The InChIKey is ZMWHRBMVPGSECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3OS/c1-9(2)7-15-8-12-16-17-13(19-12)18-11-5-3-4-10(14)6-11/h3-6,9,15H,7-8H2,1-2H3.
What are the key properties of N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine?
N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine has a molecular weight of 342.26 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-bromophenoxy)-1,3,4-thiadiazol-2-yl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 80620023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).